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{
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{
"id": "mp-1206455",
"created_at": "2022-09-04T14:47:00.461531Z",
"structure_string": "Nb2 Si1 Sb2\n1.0\n2.874063 0.000000 0.000000\n0.000000 2.874063 0.000000\n0.000000 0.000000 14.783954\nNb Si Sb\n2 1 2\ndirect\n0.500000 0.500000 0.170053 Nb\n0.500000 0.500000 0.829947 Nb\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.633105 Sb\n0.500000 0.500000 0.366895 Sb\n",
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{
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"structure_string": "K2 Sr4 Nb8 Fe2 O30\n1.0\n12.495899 0.000000 0.000000\n0.000000 12.495899 0.000000\n0.000000 0.000000 4.039509\nK Sr Nb Fe O\n2 4 8 2 30\ndirect\n0.500000 0.500000 0.012102 K\n0.000000 0.000000 0.012102 K\n0.350532 0.850532 0.007138 Sr\n0.649468 0.149468 0.007138 Sr\n0.850532 0.649468 0.007138 Sr\n0.149468 0.350532 0.007138 Sr\n0.420049 0.288932 0.531186 Nb\n0.579951 0.711068 0.531186 Nb\n0.920049 0.211068 0.531186 Nb\n0.079951 0.788932 0.531186 Nb\n0.711068 0.420049 0.531186 Nb\n0.288932 0.579951 0.531186 Nb\n0.788932 0.920049 0.531186 Nb\n0.211068 0.079951 0.531186 Nb\n0.500000 0.000000 0.495597 Fe\n0.000000 0.500000 0.495597 Fe\n0.227653 0.727653 0.485172 O\n0.772347 0.272347 0.485172 O\n0.727653 0.772347 0.485172 O\n0.272347 0.227653 0.485172 O\n0.357383 0.433042 0.488084 O\n0.642617 0.566958 0.488084 O\n0.857383 0.066958 0.488084 O\n0.142617 0.933042 0.488084 O\n0.566958 0.357383 0.488084 O\n0.433042 0.642617 0.488084 O\n0.933042 0.857383 0.488084 O\n0.066958 0.142617 0.488084 O\n0.500000 0.000000 0.991061 O\n0.000000 0.500000 0.991061 O\n0.151613 0.491457 0.489812 O\n0.848387 0.508543 0.489812 O\n0.651613 0.008543 0.489812 O\n0.348387 0.991457 0.489812 O\n0.508543 0.151613 0.489812 O\n0.491457 0.848387 0.489812 O\n0.991457 0.651613 0.489812 O\n0.008543 0.348387 0.489812 O\n0.423670 0.286813 0.992073 O\n0.576330 0.713187 0.992073 O\n0.923670 0.213187 0.992073 O\n0.076330 0.786813 0.992073 O\n0.713187 0.423670 0.992073 O\n0.286813 0.576330 0.992073 O\n0.786813 0.923670 0.992073 O\n0.213187 0.076330 0.992073 O\n",
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"density": 4.642859124211583,
"density_atomic": 0.07292798917149261,
"volume": 630.7591985270492,
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"formula_full": "K2 Sr4 Nb8 Fe2 O30",
"formula_reduced": "KSr2Nb4FeO15",
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"spacegroup": 100
},
{
"id": "mp-1101047",
"created_at": "2022-09-04T14:46:28.152587Z",
"structure_string": "Ti2 Cd2 O6\n1.0\n5.358733 0.584927 0.306251\n1.166453 17.483995 1.104769\n-0.110586 -0.523293 2.951350\nTi Cd O\n2 2 6\ndirect\n0.942717 0.021180 0.838234 Ti\n0.442428 0.021167 0.338210 Ti\n0.014741 0.422959 0.152653 Cd\n0.432946 0.623688 0.793150 Cd\n0.029818 0.969576 0.303556 O\n0.183909 0.077041 0.875392 O\n0.684039 0.076856 0.375293 O\n0.529064 0.969607 0.803576 O\n0.834661 0.779218 0.260018 O\n0.834676 0.779211 0.759918 O\n",
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"formula_full": "Ti2 Cd2 O6",
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{
"id": "mp-1291788",
"created_at": "2022-09-04T14:46:28.192635Z",
"structure_string": "Mn4 V6 Ni2 O16\n1.0\n-4.381093 0.004735 -4.335640\n-0.003884 -4.243059 -4.329876\n-4.363753 -4.256513 8.675338\nMn V Ni O\n4 6 2 16\ndirect\n0.119097 0.123329 0.372736 Mn\n0.618590 0.623074 0.872278 Mn\n0.005767 0.002239 0.002764 Mn\n0.506841 0.502308 0.503078 Mn\n0.562506 0.062317 0.687522 V\n0.062319 0.562622 0.687447 V\n0.062678 0.062212 0.687457 V\n0.062529 0.562569 0.187481 V\n0.562327 0.062657 0.187422 V\n0.562445 0.562315 0.187435 V\n0.812240 0.812892 0.437463 Ni\n0.312703 0.311923 0.937200 Ni\n0.436940 0.437117 0.295431 O\n0.936995 0.936975 0.795262 O\n0.688004 0.687998 0.079632 O\n0.188101 0.187998 0.579852 O\n0.660816 0.223126 0.074547 O\n0.160896 0.723908 0.574924 O\n0.210681 0.665058 0.079012 O\n0.711421 0.165330 0.579714 O\n0.216642 0.202077 0.072880 O\n0.717800 0.701986 0.573245 O\n0.463982 0.901871 0.300350 O\n0.964155 0.400927 0.799972 O\n0.914279 0.459759 0.295900 O\n0.413719 0.959339 0.795228 O\n0.908259 0.923088 0.302075 O\n0.407267 0.422984 0.801693 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Mn-Ni-O-V",
"density": 4.630537847715185,
"density_atomic": 0.08687358726256635,
"volume": 322.30739954795376,
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"formula_full": "Mn4 V6 Ni2 O16",
"formula_reduced": "Mn2V3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -235.94354494,
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"updated_at": "2021-11-28T01:37:39.215000Z",
"spacegroup": 2
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{
"id": "mp-1222731",
"created_at": "2022-09-04T14:46:28.193426Z",
"structure_string": "La1 U1 N2\n1.0\n5.982644 -1.775422 0.000000\n5.982644 1.775422 0.000000\n5.455766 0.000000 3.029648\nLa U N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 U\n0.232018 0.232018 0.232018 N\n0.767982 0.767982 0.767982 N\n",
"nsites": 4,
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"elements": [
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"N"
],
"chemical_system": "La-N-U",
"density": 10.447952597273728,
"density_atomic": 0.062150276478941016,
"volume": 64.36013203183994,
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"formula_full": "La1 U1 N2",
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"formula_anonymous": "ABC2",
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{
"id": "mp-3758",
"created_at": "2022-09-04T14:46:28.264159Z",
"structure_string": "Eu1 Ni2 P2\n1.0\n-1.970306 1.970306 4.766561\n1.970306 -1.970306 4.766561\n1.970306 1.970306 -4.766561\nEu Ni P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.626366 0.626366 0.000000 P\n0.373634 0.373634 0.000000 P\n",
"nsites": 5,
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"elements": [
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"formula_full": "Eu1 Ni2 P2",
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"spacegroup": 139
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{
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"created_at": "2022-09-04T14:46:28.270766Z",
"structure_string": "Y4 Ga4 Pd4\n1.0\n4.470138 0.000000 0.000000\n0.000000 7.006843 0.000000\n0.000000 0.000000 7.681227\nY Ga Pd\n4 4 4\ndirect\n0.250000 0.985818 0.301696 Y\n0.250000 0.485818 0.198304 Y\n0.750000 0.014182 0.698304 Y\n0.750000 0.514182 0.801696 Y\n0.250000 0.327067 0.573508 Ga\n0.250000 0.827067 0.926492 Ga\n0.750000 0.672933 0.426492 Ga\n0.750000 0.172933 0.073508 Ga\n0.250000 0.223649 0.900737 Pd\n0.250000 0.723649 0.599263 Pd\n0.750000 0.776351 0.099263 Pd\n0.750000 0.276351 0.400737 Pd\n",
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"formula_full": "Y4 Ga4 Pd4",
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{
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{
"id": "mp-1290829",
"created_at": "2022-09-04T14:46:28.294156Z",
"structure_string": "Ba4 Y2 Mn6 O14\n1.0\n3.922452 -0.000008 0.000003\n0.000018 -4.102328 11.886829\n0.000017 -8.205043 -0.000126\nBa Y Mn O\n4 2 6 14\ndirect\n0.499996 0.816892 0.842213 Ba\n0.499992 0.817008 0.340920 Ba\n0.499988 0.182926 0.157838 Ba\n0.499979 0.183084 0.659222 Ba\n0.500013 0.499984 0.999939 Y\n0.500019 0.500001 0.499941 Y\n0.999982 0.000052 0.500112 Mn\n0.999998 0.650759 0.174548 Mn\n0.000015 0.349212 0.825393 Mn\n0.999905 0.999917 0.999976 Mn\n0.000010 0.658045 0.670905 Mn\n0.000006 0.341998 0.328928 Mn\n0.999991 0.000035 0.264571 O\n0.999970 0.000010 0.735649 O\n0.500013 0.627040 0.186359 O\n0.500021 0.608857 0.695465 O\n0.500009 0.373068 0.813438 O\n0.500020 0.391279 0.304305 O\n0.000022 0.620186 0.952295 O\n0.000026 0.620178 0.427337 O\n0.000010 0.379754 0.047604 O\n0.000023 0.379736 0.572628 O\n0.999996 0.830810 0.084613 O\n0.000013 0.836315 0.581955 O\n0.999999 0.163782 0.418306 O\n0.999981 0.169070 0.915537 O\n",
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"formula_full": "Ba4 Y2 Mn6 O14",
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"spacegroup": 65
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{
"id": "mp-8564",
"created_at": "2022-09-04T14:46:28.341353Z",
"structure_string": "Cs1 K2 Sc1 P2 O8\n1.0\n2.779192 -4.813702 0.000000\n2.779192 4.813702 0.000000\n0.000000 0.000000 8.032658\nCs K Sc P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Cs\n0.333333 0.666667 0.248498 K\n0.666667 0.333333 0.751502 K\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.782622 P\n0.666667 0.333333 0.217378 P\n0.361085 0.180542 0.150812 O\n0.819458 0.638915 0.150812 O\n0.819458 0.180542 0.150812 O\n0.638915 0.819458 0.849188 O\n0.180542 0.361085 0.849188 O\n0.180542 0.819458 0.849188 O\n0.666667 0.333333 0.407610 O\n0.333333 0.666667 0.592390 O\n",
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"formula_full": "Cs1 K2 Sc1 P2 O8",
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"energy": -101.12111033,
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{
"id": "mp-1100446",
"created_at": "2022-09-04T14:46:28.159424Z",
"structure_string": "Mg8 Si14\n1.0\n4.294844 0.000000 0.000000\n-0.286004 6.785696 0.000000\n-0.481595 -0.711422 13.473644\nMg Si\n8 14\ndirect\n0.240665 0.114159 0.933553 Mg\n0.220276 0.352469 0.505053 Mg\n0.689079 0.193850 0.358040 Mg\n0.753996 0.561033 0.656880 Mg\n0.307264 0.569991 0.846075 Mg\n0.673454 0.531443 0.168323 Mg\n0.706658 0.663186 0.411727 Mg\n0.723211 0.045821 0.582164 Mg\n0.822505 0.425132 0.957310 Si\n0.701493 0.845732 0.993487 Si\n0.181973 0.690457 0.041813 Si\n0.741621 0.169529 0.077156 Si\n0.245866 0.739148 0.559106 Si\n0.191049 0.963334 0.429816 Si\n0.243097 0.174360 0.178094 Si\n0.736474 0.888902 0.810769 Si\n0.240717 0.262890 0.699426 Si\n0.203456 0.792901 0.264507 Si\n0.189632 0.439220 0.304463 Si\n0.748768 0.249620 0.796275 Si\n0.230769 0.906181 0.720287 Si\n0.700756 0.924243 0.209202 Si\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.97117375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.856000Z",
"spacegroup": 1
},
{
"id": "mp-1226186",
"created_at": "2022-09-04T14:46:28.159853Z",
"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n11.441083 -3.441549 0.000000\n11.441083 3.441549 0.000000\n10.405844 0.000000 5.870354\nCr Fe Cu S\n8 3 1 16\ndirect\n0.562021 0.063104 0.562021 Cr\n0.061524 0.564903 0.061524 Cr\n0.063104 0.562021 0.562021 Cr\n0.564903 0.061524 0.061524 Cr\n0.812578 0.812578 0.812578 Cr\n0.312399 0.312399 0.312399 Cr\n0.562021 0.562021 0.063104 Cr\n0.061524 0.061524 0.564903 Cr\n0.624505 0.624505 0.624505 Fe\n0.000193 0.000193 0.000193 Fe\n0.499726 0.499726 0.499726 Fe\n0.125180 0.125180 0.125180 Cu\n0.192011 0.680078 0.192011 S\n0.691899 0.180385 0.691899 S\n0.680078 0.192011 0.192011 S\n0.180385 0.691899 0.691899 S\n0.435916 0.435916 0.435916 S\n0.936166 0.936166 0.936166 S\n0.192011 0.192011 0.680078 S\n0.691899 0.691899 0.180385 S\n0.925534 0.456744 0.925534 S\n0.433135 0.945861 0.433135 S\n0.456744 0.925534 0.925534 S\n0.945861 0.433135 0.433135 S\n0.688189 0.688189 0.688189 S\n0.191824 0.191824 0.191824 S\n0.925534 0.925534 0.456744 S\n0.433135 0.433135 0.945861 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Fe-S",
"density": 4.167017508785568,
"density_atomic": 0.06056791878412969,
"volume": 462.290938207649,
"volume_molar": 9.9427896498533,
"formula_full": "Cr8 Fe3 Cu1 S16",
"formula_reduced": "Cr8Fe3CuS16",
"formula_anonymous": "AB3C8D16",
"energy": -196.47056346,
"energy_per_atom": -7.0168058378571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.42256346,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.8387844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.295000Z",
"spacegroup": 160
}
]
}